[3-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)-1-methyl-2-oxo-1,3-diazinan-4-yl] 2-(4-cyanophenyl)acetate

C19H19N5O3S — CID 21481858

IUPAC[3-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)-1-methyl-2-oxo-1,3-diazinan-4-yl] 2-(4-cyanophenyl)acetate
SMILESCN1CCC(OC(=O)Cc2ccc(C#N)cc2)N(c2nnc(C3CC3)s2)C1=O
InChIInChI=1S/C19H19N5O3S/c1-23-9-8-15(27-16(25)10-12-2-4-13(11-20)5-3-12)24(19(23)26)18-22-21-17(28-18)14-6-7-14/h2-5,14-15H,6-10H2,1H3
InChIKeyZNOCDLHOVOQMOI-UHFFFAOYSA-N
MW397.46 g/mol
LogP2.66
Rot. Bonds5

About [3-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)-1-methyl-2-oxo-1,3-diazinan-4-yl] 2-(4-cyanophenyl)acetate

[3-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)-1-methyl-2-oxo-1,3-diazinan-4-yl] 2-(4-cyanophenyl)acetate (PubChem CID 21481858) has the molecular formula C19H19N5O3S and a molecular weight of 397.46 g/mol. Its IUPAC name is [3-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)-1-methyl-2-oxo-1,3-diazinan-4-yl] 2-(4-cyanophenyl)acetate.

Molecular Properties

Compound Name[3-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)-1-methyl-2-oxo-1,3-diazinan-4-yl] 2-(4-cyanophenyl)acetate
PubChem CID21481858
Molecular FormulaC19H19N5O3S
Molecular Weight397.46 g/mol
Exact Mass397.12
IUPAC Name[3-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)-1-methyl-2-oxo-1,3-diazinan-4-yl] 2-(4-cyanophenyl)acetate
SMILESCN1CCC(OC(=O)Cc2ccc(C#N)cc2)N(c2nnc(C3CC3)s2)C1=O
InChIInChI=1S/C19H19N5O3S/c1-23-9-8-15(27-16(25)10-12-2-4-13(11-20)5-3-12)24(19(23)26)18-22-21-17(28-18)14-6-7-14/h2-5,14-15H,6-10H2,1H3
InChIKeyZNOCDLHOVOQMOI-UHFFFAOYSA-N
XLogP2.66
TPSA99.42 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.46
LogP ≤ 52.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [3-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)-1-methyl-2-oxo-1,3-diazinan-4-yl] 2-(4-cyanophenyl)acetate?
The IUPAC name of [3-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)-1-methyl-2-oxo-1,3-diazinan-4-yl] 2-(4-cyanophenyl)acetate (CID 21481858) is [3-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)-1-methyl-2-oxo-1,3-diazinan-4-yl] 2-(4-cyanophenyl)acetate.
What is the SMILES notation for [3-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)-1-methyl-2-oxo-1,3-diazinan-4-yl] 2-(4-cyanophenyl)acetate?
The canonical SMILES for [3-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)-1-methyl-2-oxo-1,3-diazinan-4-yl] 2-(4-cyanophenyl)acetate is CN1CCC(OC(=O)Cc2ccc(C#N)cc2)N(c2nnc(C3CC3)s2)C1=O.
What is the InChIKey of [3-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)-1-methyl-2-oxo-1,3-diazinan-4-yl] 2-(4-cyanophenyl)acetate?
The InChIKey is ZNOCDLHOVOQMOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N5O3S/c1-23-9-8-15(27-16(25)10-12-2-4-13(11-20)5-3-12)24(19(23)26)18-22-21-17(28-18)14-6-7-14/h2-5,14-15H,6-10H2,1H3.
What are the key properties of [3-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)-1-methyl-2-oxo-1,3-diazinan-4-yl] 2-(4-cyanophenyl)acetate?
[3-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)-1-methyl-2-oxo-1,3-diazinan-4-yl] 2-(4-cyanophenyl)acetate has a molecular weight of 397.46 g/mol, XLogP of 2.66, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)-1-methyl-2-oxo-1,3-diazinan-4-yl] 2-(4-cyanophenyl)acetate is sourced from PubChem (CID 21481858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).